Lennard-Jones Centre for Computational Materials Science

On the stability of Met-Car analogue clusters in the solid state

Domingos, HS and Bristowe, PD (2003) On the stability of Met-Car analogue clusters in the solid state. Journal of Physics-Condensed Matter, 15. pp. 4341-4348. ISSN 0953-8984

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Ab initio density functional plane-wave calculations are performed for a number Met-Car analogue clusters of special stability which are assembled to form hypothetical three-dimensional structures and linear chains. The stabilization energies of various competing structures are determined and their atomic and electronic properties are predicted. Some of the solid phases are found to be metallic (B8C12 and Si8C12) while others are semiconducting (N8C12) which suggests a range of new potential applications. The B8C12 phase is also considered to be a possible high-T-c superconductor. The solid phases of P8C12 are not predicted to be stable. The results demonstrate the viability of assembling new solid phases from clusters of various Met-Car analogues.

Item Type: Article
Uncontrolled Keywords: pseudopotentials molecular-dynamics c-20 fullerene heterofullerene
Depositing User: Unnamed user with email sms67@eng.cam.ac.uk
Date Deposited: 05 Mar 2014 14:41
Last Modified: 17 Jun 2021 15:40

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